CID 12470335

7-bromoheptanal

Structural Information

Molecular Formula
C7H13BrO
SMILES
C(CCCBr)CCC=O
InChI
InChI=1S/C7H13BrO/c8-6-4-2-1-3-5-7-9/h7H,1-6H2
InChIKey
UXHBEJHWPUSRJH-UHFFFAOYSA-N
Compound name
7-bromoheptanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

192.01498 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.022256 135.3
[M+Na]+ 215.004198 146.0
[M-H]- 191.007704 138.2
[M+NH4]+ 210.048803 158.5
[M+K]+ 230.978138 135.6
[M+H-H2O]+ 175.012240 136.0
[M+HCOO]- 237.013181 156.7
[M+CH3COO]- 251.028831 182.1
[M+Na-2H]- 212.989646 143.0
[M]+ 192.01443142 156.0
[M]- 192.01552858 156.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe